ChemFOnt: Showing chemical card for 3[N-Morpholino]propane sulfonic acid (CFc000234405)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:15 UTC

Chemfont ID

CFc000234405

Molecule Identification

Common Name

3[N-Morpholino]propane sulfonic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(N-Morpholino)propanesulfonic acid	Generator
3-(N-Morpholino)propanesulphonate	Generator
3-(N-Morpholino)propanesulphonic acid	Generator
Morpholinopropane sulfonic acid	MeSH
Morpholine propanesulphonic acid	MeSH
MOPS	MeSH

Chemical Formula

C₇H₁₅NO₄S

Average Molecular Weight

209.263

Monoisotopic Molecular Weight

209.072178663

IUPAC Name

3-(morpholin-4-yl)propane-1-sulfonic acid

Traditional Name

morpholinopropanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CCCN1CCOCC1

InChI Identifier

InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

InChI Key

DVLFYONBTKHTER-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:44115 )
morpholines (CHEBI:44115 )
MOPS (CHEBI:44115 )
an aliphatic sulfonate (CPD0-1958 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	37.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.4	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	-0.96	ChemAxon
pKa (Strongest Basic)	6.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.61 m³·mol⁻¹	ChemAxon
Polarizability	20.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB03434

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70807

PDB ID

Not Available

ChEBI ID

39076

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3[N-Morpholino]propane sulfonic acid (CFc000234405)

MOL for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

3D MOL for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

3D SDF for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

3D-SDF for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

PDB for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

3D PDB for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

SMILES for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

INCHI for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

Structure for CFc000234405 (3[N-Morpholino]propane sulfonic acid)

3D Structure for CFc000234405 (3[N-Morpholino]propane sulfonic acid)